DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine

Chemical Physics Letters

Volumn 492, Issue 4-6, 2010, Pages 297-301

  Atieh, Z ^a,b,c   Allouche, A R ^a,b,c   Lazariev, A ^a,b,d   Van Ormondt, D ^e   Graveron Demilly, D ^a,b,d   Aubert Frecon M ^a,b,c  

^a UNIVERSITÉ DE LYON   (France)

^b UNIVERSITÉ LYON 1   (France)

^c University of Lyon   (France)

^d UNIVERSITÉ DE LYON   (France)

^e DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

BASIS SETS; BOLTZMANN; CARBON ATOMS; DFT CALCULATION; FUNCTIONALS; H NMR SPECTRA; NMR SPECTRUM; PERTURBATION APPROACH; SARCOSINE; SECOND ORDERS; ZERO-POINT VIBRATIONAL CORRECTIONS;

CHEMICAL SHIFT;

EID: 84961982131     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.04.054     Document Type: Article

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